prosulfuron_CONF440_gas

Title:	prosulfuron_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427156
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF440_gas
S	0.619333	-0.335549	1.237272
F	5.821063	-2.792889	0.885007
F	5.317772	-0.745963	0.453407
F	5.612129	-2.142432	-1.158650
O	0.843854	-1.760023	1.275219
O	0.520120	0.422525	2.465178
O	-0.455983	-1.068811	-1.481278
O	-6.815388	1.235279	-1.135500
N	-0.860836	-0.019439	0.497997
N	-2.506337	-0.201554	-1.141038
N	-3.358434	0.886030	0.730605
N	-4.667046	0.499768	-1.186026
N	-5.593407	1.599623	0.685642
C	2.623796	-0.186075	-0.739931
C	2.750324	-1.678529	-0.908993
C	1.775239	0.475354	0.153468
C	3.635181	-2.381491	0.124403
C	3.434689	0.622926	-1.537558
C	1.759377	1.865507	0.254366
C	5.094316	-2.010912	0.075206
C	3.416255	2.001759	-1.456773
C	2.576962	2.631758	-0.550897
C	-1.198797	-0.480178	-0.738082
C	-3.535660	0.418213	-0.495279
C	-4.427545	1.467434	1.281199
C	-5.653172	1.098820	-0.545733
C	-4.281355	1.972951	2.674716
C	-6.972016	0.732353	-2.454567
H	1.773152	-2.150493	-0.886330
H	3.146038	-1.868366	-1.907764
H	3.268048	-2.201337	1.134324
H	3.562609	-3.458508	-0.041675
H	4.102978	0.144819	-2.242100
H	1.107908	2.350637	0.967983
H	4.063829	2.585340	-2.097473
H	2.560048	3.709722	-0.468695
H	-1.574852	0.462054	1.055660
H	-2.723181	-0.534245	-2.069243
H	-5.061763	2.691559	2.907891
H	-4.366516	1.138677	3.374013
H	-3.300663	2.419916	2.826915
H	-6.808951	-0.344701	-2.496654
H	-6.289978	1.216685	-3.153627
H	-7.997962	0.956551	-2.732120

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.779976
S1	N9	1.684445
S1	O6	1.446469
S1	O5	1.442559
F2	C20	1.339935
F3	C20	1.339054
F4	C20	1.344555
O7	C23	1.204409
O8	C28	1.420354
O8	C26	1.310417
N9	C23	1.361760
N9	H37	1.025984
N10	C23	1.396304
N10	C24	1.364046
N10	H38	1.009589
N11	C25	1.335733
N11	C24	1.324029
N12	C24	1.328088
N12	C26	1.319577
N13	C26	1.330661
N13	C25	1.315825
C14	C15	1.507319
C14	C16	1.398463
C14	C18	1.395793
C15	C17	1.531351
C15	H30	1.090950
C15	H29	1.085416
C16	C19	1.393900
C17	C20	1.506262
C17	H32	1.092160
C17	H31	1.089579
C18	C21	1.381321
C18	H33	1.082394
C19	C22	1.379868
C19	H34	1.081209
C21	C22	1.386334
C21	H35	1.081857
C22	H36	1.081226
C25	C27	1.489567
C27	H40	1.091917
C27	H41	1.088439
C27	H39	1.086188
C28	H43	1.090155
C28	H42	1.090141
C28	H44	1.086216

Total SCF energy

	Value	Units
Total Energy	-1853.85746034	Eh
Nuclear Repulsion	2945.74898777	Eh
Electronic Energy	-4799.60644810	Eh
One Electron Energy	-8403.50169470	Eh
Two Electron Energy	3603.89524660	Eh
Potential Energy	-3701.29594166	Eh
Kinetic Energy	1847.43848133	Eh
Virial Ratio	2.00347453
Dispersion correction	-0.023198732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44690	27.51529	-1.93161
y	12.32655	-11.24220	1.08435
z	-5.39208	3.96058	-1.43149
μ [Debye]			6.70384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85746034	Eh
Final Single Point Energy	-1853.88065907
Nuclear Repulsion	2945.74898777	Eh
Dispersion correction	-0.023198732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License